dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate

C25H34N4O4 — CID 13164649

IUPACdihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCCCCCOC(=O)C(=CNc1ccnc(-c2ccncc2)n1)C(=O)OCCCCCC
InChIInChI=1S/C25H34N4O4/c1-3-5-7-9-17-32-24(30)21(25(31)33-18-10-8-6-4-2)19-28-22-13-16-27-23(29-22)20-11-14-26-15-12-20/h11-16,19H,3-10,17-18H2,1-2H3,(H,27,28,29)
InChIKeyOZUHMSKBHKTCNI-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.08
Rot. Bonds15

About dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate

dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate (PubChem CID 13164649) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namedihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
PubChem CID13164649
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Namedihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCCCCCOC(=O)C(=CNc1ccnc(-c2ccncc2)n1)C(=O)OCCCCCC
InChIInChI=1S/C25H34N4O4/c1-3-5-7-9-17-32-24(30)21(25(31)33-18-10-8-6-4-2)19-28-22-13-16-27-23(29-22)20-11-14-26-15-12-20/h11-16,19H,3-10,17-18H2,1-2H3,(H,27,28,29)
InChIKeyOZUHMSKBHKTCNI-UHFFFAOYSA-N
XLogP5.08
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate (CID 13164649) is dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate is CCCCCCOC(=O)C(=CNc1ccnc(-c2ccncc2)n1)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The InChIKey is OZUHMSKBHKTCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-3-5-7-9-17-32-24(30)21(25(31)33-18-10-8-6-4-2)19-28-22-13-16-27-23(29-22)20-11-14-26-15-12-20/h11-16,19H,3-10,17-18H2,1-2H3,(H,27,28,29).
What are the key properties of dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate has a molecular weight of 454.57 g/mol, XLogP of 5.08, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 13164649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).